PDB2PQR 1.2.0 (2007-01)

New features

  • Added autoconf support for pdb2pka directory.
  • Added new support for passing in a single ligand residue in MOL2 format via the –ligand command. Also available from the web server (with link to PRODRG for unsupported ligands).
  • Numerous additions to examples directory (see examples/index.html) and update to User Guide.

Bug fixes

  • Fixed charge assignment error when dealing with LYN in AMBER.
  • Fixed crash when a chain has a single amino acid residue. The code now reports the offending chain and residue before exiting.
  • Fixed hydrogen optimization bug where waters with no nearby atoms at certain orientations caused missing hydrogens.